methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate

C21H40O4Si2 — CID 10971680

IUPACmethyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate
SMILESC=C1C=C(C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O4Si2/c1-15-13-16(19(22)23-8)14-17(24-26(9,10)20(2,3)4)18(15)25-27(11,12)21(5,6)7/h13,17-18H,1,14H2,2-12H3/t17-,18-/m1/s1
InChIKeyMWEMWFAYZIOBPC-QZTJIDSGSA-N
MW412.72 g/mol
LogP5.83
Rot. Bonds5

About methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate

methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate (PubChem CID 10971680) has the molecular formula C21H40O4Si2 and a molecular weight of 412.72 g/mol. Its IUPAC name is methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate
PubChem CID10971680
Molecular FormulaC21H40O4Si2
Molecular Weight412.72 g/mol
Exact Mass412.25
IUPAC Namemethyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate
SMILESC=C1C=C(C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O4Si2/c1-15-13-16(19(22)23-8)14-17(24-26(9,10)20(2,3)4)18(15)25-27(11,12)21(5,6)7/h13,17-18H,1,14H2,2-12H3/t17-,18-/m1/s1
InChIKeyMWEMWFAYZIOBPC-QZTJIDSGSA-N
XLogP5.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate?
The IUPAC name of methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate (CID 10971680) is methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate is C=C1C=C(C(=O)OC)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate?
The InChIKey is MWEMWFAYZIOBPC-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H40O4Si2/c1-15-13-16(19(22)23-8)14-17(24-26(9,10)20(2,3)4)18(15)25-27(11,12)21(5,6)7/h13,17-18H,1,14H2,2-12H3/t17-,18-/m1/s1.
What are the key properties of methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate?
methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate has a molecular weight of 412.72 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylidenecyclohexene-1-carboxylate is sourced from PubChem (CID 10971680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).